应用表面与胶体化学教育部重点实验室

成立十周年学术报告

（第001号）

报告题目：

Multi-scale Computational Modeling of Heterogeneous Catalysis

报告人：

Dr. Donghai Mei

Institute for Integrated Catalysis

Pacific Northwest National Laboratory

主持人：

刘昭铁教授

报告时间：

2017年5月15日上午10点

报告地点：

陕西师范大学长安校区致知楼化学化工学院五层报告厅1568室

简 介：

Dr. Donghai Mei obtained his Ph. D. degree fromUniversity of Petroleum (Beijing, China) in 1996. Then he did his postdoctoral research in Tsinghua University (1997~1998) and worked as research scientist at University of Virginia from 1999 to 2005. He has been working as scientist at Pacific Northwest National Laboratory since 2006. Dr. Mei’s major research expertise focuses on the quantitative understanding of molecular-level reaction mechanisms underlying the macroscopic phenomena in chemical transformation processes, envisioning rational design of novel catalysts and improvement of renewable energy production and energy storage technologies. Of particular relevance are hierarchically multi-scale modeling and simulations across all relevant time and length scales based on first-principles based quantum chemistry calculations. He had co-authored over 100 publications on the peer-reviewed journals includingScience, Nature Commun. Nature Energy, JACS, Angew. Chem. Int. Ed., Nano Lett. and J. Catal., etc.

Developing multi-scale computational modeling capability that enables us to improve the performances of the catalysts, and invent new catalytic processes and technologies is vital for economically converting coal- and biomass-derived resources to low-carbon energy platforms such as synthetic natural gas, transportation fuels, and other valuable chemicals. Since heterogeneous catalytic phenomena span a wide range of time and length scales, a full description of a practicalheterogeneous catalytic system from the microscopic to the macroscopic level needs multi-scale computational modeling.by integrating density functional theory (DFT)-based Monte Carlo (KMC) with stochastic partial differential equation theory (SPDE), which is used for describing mass and heat transfer around the catalyst surface, a multi-scale multiphase reactor model is developed to predict the global catalytic performance in industrial reactors.In this talk, we willdiscuss the above computational model via specific reaction systems such asmethanol synthesis from CO₂hydrogenation on Cu(111) surface,reaction kinetics of nitric oxide on the three-dimensional platinum nanoparticles under lean-burn conditions, and CO oxidation on the RuO₂(110) surface with mass and heat transfer.

应用表面与胶体化学教育部重点实验室

化学化工学院

2016年5月10日